The method of molecular mechanics studied molecular structure and interaction energy systems "functional monomertemplate" in a vacuum. As functional monomers reviewed twentyfive monomers with different properties. Vancomycin was used as a template. It is shown that in a vacuum is the most energetically favorable vancomycin complexes with functional monomers, ethyle ne glycol methacrylate phosphate, N, N- methylene-bis-acrylamide, methacrylamide. These results justify the selection of the best candidate monomer to create a molecular imprinted polymer vancomycin.
molecular mechanics, computer simulation, molecular imprinting, vancomycin, complexation